3-phenylpentan-3-yl 2-tert-butyl-2,4,4-trimethylpentanoate

C23H38O2 — CID 155129067

IUPAC3-phenylpentan-3-yl 2-tert-butyl-2,4,4-trimethylpentanoate
SMILESCCC(CC)(OC(=O)C(C)(CC(C)(C)C)C(C)(C)C)c1ccccc1
InChIInChI=1S/C23H38O2/c1-10-23(11-2,18-15-13-12-14-16-18)25-19(24)22(9,21(6,7)8)17-20(3,4)5/h12-16H,10-11,17H2,1-9H3
InChIKeyMIKKRBDBAVJPQG-UHFFFAOYSA-N
MW346.56 g/mol
LogP6.73
Rot. Bonds6

About 3-phenylpentan-3-yl 2-tert-butyl-2,4,4-trimethylpentanoate

3-phenylpentan-3-yl 2-tert-butyl-2,4,4-trimethylpentanoate (PubChem CID 155129067) has the molecular formula C23H38O2 and a molecular weight of 346.56 g/mol. Its IUPAC name is 3-phenylpentan-3-yl 2-tert-butyl-2,4,4-trimethylpentanoate.

Molecular Properties

Compound Name3-phenylpentan-3-yl 2-tert-butyl-2,4,4-trimethylpentanoate
PubChem CID155129067
Molecular FormulaC23H38O2
Molecular Weight346.56 g/mol
Exact Mass346.29
IUPAC Name3-phenylpentan-3-yl 2-tert-butyl-2,4,4-trimethylpentanoate
SMILESCCC(CC)(OC(=O)C(C)(CC(C)(C)C)C(C)(C)C)c1ccccc1
InChIInChI=1S/C23H38O2/c1-10-23(11-2,18-15-13-12-14-16-18)25-19(24)22(9,21(6,7)8)17-20(3,4)5/h12-16H,10-11,17H2,1-9H3
InChIKeyMIKKRBDBAVJPQG-UHFFFAOYSA-N
XLogP6.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.56
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-phenylpentan-3-yl prop-2-enoate
CID 22709184
(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl) 2-methyl-2-(trifluoromethyl)butanoate
CID 58895597
methyl 2-methyl-2-phenylbutanoate
CID 562613
2-phenylpropan-2-yl 2,2-dimethylbutanoate
CID 18730969
(1,3-dioxoisoindol-2-yl) 2-tert-butyl-2,4,4-trimethylpentanoate
CID 123863839
3-phenylpentan-3-yloxyphosphinous acid
CID 67708350
2,2-diethyl-3-methyl-3-phenylbutanoic acid
CID 68577866
N'-(2-methoxy-2-phenylbutyl)oxamide
CID 90599769
ethyl 2,3-diamino-2-phenylpropanoate
CID 174452427
[4-(2-hydroxy-4-methylpentan-2-yl)phenyl]methyl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 146549366
hexyl 2-hydroxy-4,4-dimethyl-2-phenylpentanoate
CID 141071609
tert-butyl 2,2,2-triphenylacetate;hydrogen peroxide
CID 174664507

Frequently Asked Questions

What is the IUPAC name of 3-phenylpentan-3-yl 2-tert-butyl-2,4,4-trimethylpentanoate?
The IUPAC name of 3-phenylpentan-3-yl 2-tert-butyl-2,4,4-trimethylpentanoate (CID 155129067) is 3-phenylpentan-3-yl 2-tert-butyl-2,4,4-trimethylpentanoate.
What is the SMILES notation for 3-phenylpentan-3-yl 2-tert-butyl-2,4,4-trimethylpentanoate?
The canonical SMILES for 3-phenylpentan-3-yl 2-tert-butyl-2,4,4-trimethylpentanoate is CCC(CC)(OC(=O)C(C)(CC(C)(C)C)C(C)(C)C)c1ccccc1.
What is the InChIKey of 3-phenylpentan-3-yl 2-tert-butyl-2,4,4-trimethylpentanoate?
The InChIKey is MIKKRBDBAVJPQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O2/c1-10-23(11-2,18-15-13-12-14-16-18)25-19(24)22(9,21(6,7)8)17-20(3,4)5/h12-16H,10-11,17H2,1-9H3.
What are the key properties of 3-phenylpentan-3-yl 2-tert-butyl-2,4,4-trimethylpentanoate?
3-phenylpentan-3-yl 2-tert-butyl-2,4,4-trimethylpentanoate has a molecular weight of 346.56 g/mol, XLogP of 6.73, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpentan-3-yl 2-tert-butyl-2,4,4-trimethylpentanoate is sourced from PubChem (CID 155129067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).